7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C15H20O5 — CID 71272183

IUPAC7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CO)CC2=O
InChIInChI=1S/C15H20O5/c1-18-13-7-11-10(14(19-2)15(13)20-3)5-4-9(8-16)6-12(11)17/h7,9,16H,4-6,8H2,1-3H3
InChIKeyRIWWOWRODKHZAR-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.84
Rot. Bonds4

About 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 71272183) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID71272183
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCOc1cc2c(c(OC)c1OC)CCC(CO)CC2=O
InChIInChI=1S/C15H20O5/c1-18-13-7-11-10(14(19-2)15(13)20-3)5-4-9(8-16)6-12(11)17/h7,9,16H,4-6,8H2,1-3H3
InChIKeyRIWWOWRODKHZAR-UHFFFAOYSA-N
XLogP1.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 71272183) is 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is COc1cc2c(c(OC)c1OC)CCC(CO)CC2=O.
What is the InChIKey of 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is RIWWOWRODKHZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-13-7-11-10(14(19-2)15(13)20-3)5-4-9(8-16)6-12(11)17/h7,9,16H,4-6,8H2,1-3H3.
What are the key properties of 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 280.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,2,3-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 71272183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).